SEQ2FUN

BioLiP

PDB CCD ID: X3A
Number of entries in BioLiP: 1
Chemical formula: C15 H12 N4 O S
InChI: InChI=1S/C15H12N4OS/c16-14-13(12(20)10-5-4-8-17-9-10)21-15(19-14)18-11-6-2-1-3-7-11/h1-9H,16H2,(H,18,19)
InChIKey: LERGLIZTDGVNRO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N
CACTVS 3.370Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3
ACDLabs 12.01O=C(c1sc(nc1N)Nc2ccccc2)c3cccnc3
Name:[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
ChEMBL: CHEMBL2377844
ZINC: ZINC000000027281
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).